#2,3-dimethyl,9,10-anthraquinone        
#Agnes 10/09  
CONFLIST A3D        A3DBK A3D01 A3DDM

NATOM    A3DDM      0
NATOM    A3DBK      0
NATOM    A3D01      30

IATOM    A3D01  C1  0
IATOM    A3D01  H1  1
IATOM    A3D01  C2  2
IATOM    A3D01  C2M 3
IATOM    A3D01  C3  4
IATOM    A3D01  C3M 5
IATOM    A3D01  C4  6
IATOM    A3D01  H4  7
IATOM    A3D01  C5  8
IATOM    A3D01  H5  9
IATOM    A3D01  C6  10
IATOM    A3D01  H6  11
IATOM    A3D01  C7  12
IATOM    A3D01  H7  13
IATOM    A3D01  C8  14
IATOM    A3D01  H8  15
IATOM    A3D01  C9  16
IATOM    A3D01  C10 17
IATOM    A3D01  O9  18
IATOM    A3D01  O10 19
IATOM    A3D01  C11 20
IATOM    A3D01  C12 21
IATOM    A3D01  C13 22
IATOM    A3D01  C14 23
IATOM    A3D01 1H2M 24
IATOM    A3D01 2H2M 25
IATOM    A3D01 3H2M 26
IATOM    A3D01 1H3M 27
IATOM    A3D01 2H3M 28
IATOM    A3D01 3H3M 29

ATOMNAME A3D01    0  C1
ATOMNAME A3D01    1  H1 
ATOMNAME A3D01    2  C2 
ATOMNAME A3D01    3  C2M
ATOMNAME A3D01    4  C3 
ATOMNAME A3D01    5  C3M
ATOMNAME A3D01    6  C4 
ATOMNAME A3D01    7  H4 
ATOMNAME A3D01    8  C5 
ATOMNAME A3D01    9  H5 
ATOMNAME A3D01   10  C6 
ATOMNAME A3D01   11  H6 
ATOMNAME A3D01   12  C7 
ATOMNAME A3D01   13  H7 
ATOMNAME A3D01   14  C8 
ATOMNAME A3D01   15  H8 
ATOMNAME A3D01   16  C9 
ATOMNAME A3D01   17  C10 
ATOMNAME A3D01   18  O9
ATOMNAME A3D01   19  O10
ATOMNAME A3D01   20  C11
ATOMNAME A3D01   21  C12
ATOMNAME A3D01   22  C13 
ATOMNAME A3D01   23  C14
ATOMNAME A3D01   24 1H2M
ATOMNAME A3D01   25 2H2M
ATOMNAME A3D01   26 3H2M
ATOMNAME A3D01   27 1H3M
ATOMNAME A3D01   28 2H3M
ATOMNAME A3D01   29 3H3M


#1.Basic conformer Information: name, pka, em, rxn.
#23456789A123456789B123456789C
PROTON   A3D01      0

PKA      A3D01      0.0

ELECTRON A3D01      0

EM       A3D01      0.0

RXN      A3D01      -3.858 


#2.Structure connectivity
#NEUTRAL-----------
#ONNECT   conf atom  orbital  ires conn ires conn ires conn ires conn ires conn
#ONNECT |-----|----|---------|----|----|----|----|----|----|----|----|----|----|
CONNECT  A3D01  C1  sp2       0     H1  0     C2  0     C13
CONNECT  A3D01  H1  s         0     C1                                
CONNECT  A3D01  C2  sp2       0     C2M 0     C1  0     C3
CONNECT  A3D01  C2M sp3       0     C2  0    1H2M 0    2H2M 0    3H2M
CONNECT  A3D01  C3  sp2       0     C2  0     C3M 0     C4
CONNECT  A3D01  C3M sp3       0     C3  0    1H3M 0    2H3M 0    3H3M
CONNECT  A3D01  C4  sp2       0     C3  0     H4  0     C14
CONNECT  A3D01  H4  s         0     C4
CONNECT  A3D01  C5  sp2       0     C12 0     H5  0     C6
CONNECT  A3D01  H5  s         0     C5
CONNECT  A3D01  C6  sp2       0     C5  0     C7  0     H6
CONNECT  A3D01  H6  s         0     C6
CONNECT  A3D01  C7  sp2       0     C8  0     C6  0     H7
CONNECT  A3D01  H7  s         0     C7
CONNECT  A3D01  C8  sp2       0     C7  0     C11 0     H8
CONNECT  A3D01  H8  s         0     C8
CONNECT  A3D01  C9  sp2       0     C11 0     O9  0     C13
CONNECT  A3D01  C10 sp2       0     C14 0     O10 0     C12
CONNECT  A3D01  O9  s         0     C9
CONNECT  A3D01  O10 s         0     C10
CONNECT  A3D01  C11 sp2       0     C8  0     C9  0     C12
CONNECT  A3D01  C12 sp2       0     C11 0     C10 0     C5 
CONNECT  A3D01  C13 sp2       0     C1  0     C9  0     C14
CONNECT  A3D01  C14 sp2       0     C4  0     C10 0     C13
CONNECT  A3D01 1H2M s         0     C2M
CONNECT  A3D01 2H2M s         0     C2M
CONNECT  A3D01 3H2M s         0     C2M
CONNECT  A3D01 1H3M s         0     C3M
CONNECT  A3D01 2H3M s         0     C3M
CONNECT  A3D01 3H3M s         0     C3M


#3.Atom Parameters: Partial charges and Radii
#23456789A123456789B123456789C
RADIUS   A3D    C1  1.70
RADIUS   A3D    H1  1.00
RADIUS   A3D    C2  1.70
RADIUS   A3D    C2M 1.70
RADIUS   A3D    C3  1.70
RADIUS   A3D    C3M 1.70
RADIUS   A3D    C4  1.70
RADIUS   A3D    H4  1.00
RADIUS   A3D    C5  1.70
RADIUS   A3D    H5  1.00
RADIUS   A3D    C6  1.70
RADIUS   A3D    H6  1.00
RADIUS   A3D    C7  1.70
RADIUS   A3D    H7  1.00
RADIUS   A3D    C8  1.70
RADIUS   A3D    H8  1.00
RADIUS   A3D    C9  1.70
RADIUS   A3D    C10 1.70
RADIUS   A3D    O9  1.40
RADIUS   A3D    O10 1.40
RADIUS   A3D    C11 1.70
RADIUS   A3D    C12 1.70
RADIUS   A3D    C13 1.70
RADIUS   A3D    C14 1.70
RADIUS   A3D   1H2M 1.00
RADIUS   A3D   2H2M 1.00
RADIUS   A3D   3H2M 1.00
RADIUS   A3D   1H3M 1.00
RADIUS   A3D   2H3M 1.00
RADIUS   A3D   3H3M 1.00

#NEUTRAL------
#23456789A123456789B123456789C
#opt ub3lyp/lanl2dz nosymm geom=connectivity  pop=chelpg scf(maxcycle=600)  Agnes 10/09
CHARGE   A3D01  C1  -0.17
CHARGE   A3D01  H1   0.14
CHARGE   A3D01  C2   0.12
CHARGE   A3D01  C2M -0.31
CHARGE   A3D01  C3   0.13
CHARGE   A3D01  C3M -0.35
CHARGE   A3D01  C4  -0.16
CHARGE   A3D01  H4   0.14
CHARGE   A3D01  C5  -0.04
CHARGE   A3D01  H5   0.10
CHARGE   A3D01  C6  -0.11
CHARGE   A3D01  H6   0.12
CHARGE   A3D01  C7  -0.10
CHARGE   A3D01  H7   0.11
CHARGE   A3D01  C8  -0.05
CHARGE   A3D01  H8   0.10
CHARGE   A3D01  C9   0.44
CHARGE   A3D01  C10  0.47
CHARGE   A3D01  O9  -0.50
CHARGE   A3D01  O10 -0.51
CHARGE   A3D01  C11 -0.02
CHARGE   A3D01  C12 -0.07
CHARGE   A3D01  C13 -0.05
CHARGE   A3D01  C14 -0.07
CHARGE   A3D01 1H2M  0.10
CHARGE   A3D01 2H2M  0.10
CHARGE   A3D01 3H2M  0.11
CHARGE   A3D01 1H3M  0.11
CHARGE   A3D01 2H3M  0.11
CHARGE   A3D01 3H3M  0.11





#ParaNam|Res  |Atom|Param/toggle
TRANS    A3D          t

#====================================
#        Res    #
#23456789012345678901234567890123
#-------|-----|----|----|----|----|
#SPIN     A3D   0     C9 - C10- C1
#SPIN     A3D   1     C8 - C5 - C10
#SPIN     A3D   2     C1 - C4 - C9

#=========================================================================
#        Res    #      Axis     Rotated_Atoms
#23456789012345678901234567890123
#-------|-----|----|---------|----|----|----|----|----|----|----|
ROTAMER  A3D   0     C9 - C10  WHOLE_CONF
ROTAMER  A3D   1     C11- C13  WHOLE_CONF
